AI Article Synopsis
- - A tube Ge(60)H(60) isomer with D(5d) symmetry is found to be more stable than the fullerene-like I(h) cage isomer based on B3LYP/cc-pVDZ calculations.
- - Adding endo Ge-H bonds enhances the stability of both tube and cage forms, with the tube accommodating up to six endo Ge-H bonds and the cage up to 10-12 bonds.
- - The stability patterns of Ge(60)H(60) are similar to those of Si(60)H(60), but the 6-31G(d,p) basis set does not accurately predict the relative energies of these isomers.
Article Abstract
A tube Ge(60)H(60) isomer in D(5d) symmetry with fused five-membered rings located at the ends of the tube is more stable than the fullerene-like I(h) cage isomer at the B3LYP/cc-pVDZ level of theory. Introducing endo Ge-H bonds increases the stability of both cage and tube isomers. The most stable tube isomer can admit six endo Ge-H bonds. The cage isomer can admit 10-12 endo Ge-H bonds (H(10)@Ge(60)H(50) and H(12)@Ge(60)H(48)), and they also represent the most stable Ge(60)H(60) isomers. The stability order and structural patterns of Ge(60)H(60) are the same as those found for the corresponding Si(60)H(60) isomers. Moreover, it is found that the 6-31G(d,p) basis set fails to predict the relative energies of the Ge(60)H(60) isomers and the Ge(6)H(6) isomers.
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